3,4-dimethyl-5-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]aniline

C12H15N3O3S — CID 63021557

IUPAC3,4-dimethyl-5-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCc1cc(N)cc(-c2nc(CS(C)(=O)=O)no2)c1C
InChIInChI=1S/C12H15N3O3S/c1-7-4-9(13)5-10(8(7)2)12-14-11(15-18-12)6-19(3,16)17/h4-5H,6,13H2,1-3H3
InChIKeyPWWFHBVDSLMCIY-UHFFFAOYSA-N
MW281.34 g/mol
LogP1.48
Rot. Bonds3

About 3,4-dimethyl-5-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]aniline

3,4-dimethyl-5-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 63021557) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 3,4-dimethyl-5-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name3,4-dimethyl-5-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID63021557
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name3,4-dimethyl-5-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCc1cc(N)cc(-c2nc(CS(C)(=O)=O)no2)c1C
InChIInChI=1S/C12H15N3O3S/c1-7-4-9(13)5-10(8(7)2)12-14-11(15-18-12)6-19(3,16)17/h4-5H,6,13H2,1-3H3
InChIKeyPWWFHBVDSLMCIY-UHFFFAOYSA-N
XLogP1.48
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-4,5-dimethylaniline
CID 63891693
3,4-dimethyl-5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63019469
3-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4,5-dimethylaniline
CID 65133341
3,4-dimethyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)aniline
CID 63021546
5-(5-amino-2,3-dimethylphenyl)-1,2,4-oxadiazole-3-carboxamide
CID 102790237
3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4,5-dimethylaniline
CID 63019293
5-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 63154240
3-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-4,5-dimethylaniline
CID 55229788
5-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1H-pyrazol-3-amine
CID 64529074
3-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-4,5-dimethylaniline
CID 116741164
3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)-4,5-dimethylaniline
CID 64982375
3-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-4,5-dimethylaniline
CID 116740359

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 3,4-dimethyl-5-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]aniline (CID 63021557) is 3,4-dimethyl-5-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 3,4-dimethyl-5-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 3,4-dimethyl-5-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]aniline is Cc1cc(N)cc(-c2nc(CS(C)(=O)=O)no2)c1C.
What is the InChIKey of 3,4-dimethyl-5-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is PWWFHBVDSLMCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-7-4-9(13)5-10(8(7)2)12-14-11(15-18-12)6-19(3,16)17/h4-5H,6,13H2,1-3H3.
What are the key properties of 3,4-dimethyl-5-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
3,4-dimethyl-5-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 281.34 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 63021557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).